data_B9M # _chem_comp.id B9M _chem_comp.name "(10E)-hexadec-10-en-12-yn-1-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C16 H28 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-12 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 236.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B9M _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2WCM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal B9M C16 C16 C 0 1 N N N 7.769 -0.030 20.498 9.708 -1.295 -0.211 C16 B9M 1 B9M C15 C15 C 0 1 N N N 7.516 -0.837 19.242 8.353 -0.709 -0.610 C15 B9M 2 B9M C14 C14 C 0 1 N N N 6.068 -0.732 18.772 7.410 -0.738 0.594 C14 B9M 3 B9M C13 C13 C 0 1 N N N 5.538 -2.007 18.236 6.106 -0.174 0.210 C13 B9M 4 B9M C12 C12 C 0 1 N N N 5.133 -3.038 17.795 5.065 0.275 -0.097 C12 B9M 5 B9M C11 C11 C 0 1 N N N 4.900 -4.100 17.167 3.796 0.824 -0.471 C11 B9M 6 B9M C10 C10 C 0 1 N N N 4.243 -4.263 16.017 2.816 0.900 0.423 C10 B9M 7 B9M C9 C9 C 0 1 N N N 4.221 -5.669 15.429 1.481 1.477 0.029 C9 B9M 8 B9M C8 C8 C 0 1 N N N 5.646 -6.110 15.022 0.375 0.468 0.347 C8 B9M 9 B9M C7 C7 C 0 1 N N N 6.699 -4.975 15.083 -0.980 1.053 -0.053 C7 B9M 10 B9M C6 C6 C 0 1 N N N 7.774 -5.090 16.201 -2.086 0.044 0.265 C6 B9M 11 B9M C5 C5 C 0 1 N N N 8.478 -3.754 16.575 -3.441 0.630 -0.135 C5 B9M 12 B9M C4 C4 C 0 1 N N N 9.418 -3.804 17.802 -4.547 -0.379 0.183 C4 B9M 13 B9M C3 C3 C 0 1 N N N 10.073 -2.447 18.149 -5.902 0.207 -0.216 C3 B9M 14 B9M C2 C2 C 0 1 N N N 10.685 -2.278 19.569 -7.008 -0.802 0.102 C2 B9M 15 B9M C1 C1 C 0 1 N N N 11.669 -1.049 19.635 -8.363 -0.216 -0.298 C1 B9M 16 B9M O O O 0 1 N N N 12.029 -0.488 20.959 -9.396 -1.159 -0.001 O B9M 17 B9M H161 H161 H 0 0 N N N 7.830 -0.707 21.363 10.136 -0.703 0.599 H161 B9M 18 B9M H162 H162 H 0 0 N N N 8.716 0.520 20.395 9.576 -2.324 0.123 H162 B9M 19 B9M H163 H163 H 0 0 N N N 6.945 0.683 20.648 10.380 -1.275 -1.069 H163 B9M 20 B9M H151 H151 H 0 0 N N N 8.172 -0.458 18.444 8.486 0.320 -0.944 H151 B9M 21 B9M H152 H152 H 0 0 N N N 7.723 -1.893 19.470 7.926 -1.301 -1.420 H152 B9M 22 B9M H141 H141 H 0 0 N N N 5.447 -0.434 19.630 7.277 -1.767 0.928 H141 B9M 23 B9M H142 H142 H 0 0 N N N 6.038 0.007 17.957 7.837 -0.146 1.404 H142 B9M 24 B9M H11 H11 H 0 1 N N N 5.283 -5.003 17.618 3.636 1.175 -1.480 H11 B9M 25 B9M H10 H10 H 0 1 N N N 3.750 -3.437 15.526 2.976 0.548 1.431 H10 B9M 26 B9M H91C H91C H 0 0 N N N 3.829 -6.368 16.182 1.304 2.397 0.586 H91C B9M 27 B9M H92C H92C H 0 0 N N N 3.579 -5.671 14.535 1.479 1.693 -1.039 H92C B9M 28 B9M H81C H81C H 0 0 N N N 5.965 -6.906 15.711 0.552 -0.452 -0.210 H81C B9M 29 B9M H82C H82C H 0 0 N N N 5.592 -6.441 13.974 0.377 0.252 1.415 H82C B9M 30 B9M H71C H71C H 0 0 N N N 7.230 -4.971 14.120 -1.157 1.973 0.504 H71C B9M 31 B9M H72C H72C H 0 0 N N N 6.134 -4.058 15.307 -0.982 1.270 -1.121 H72C B9M 32 B9M H61C H61C H 0 0 N N N 7.276 -5.470 17.105 -1.909 -0.876 -0.292 H61C B9M 33 B9M H62C H62C H 0 0 N N N 8.558 -5.756 15.811 -2.084 -0.172 1.334 H62C B9M 34 B9M H51C H51C H 0 0 N N N 9.084 -3.449 15.709 -3.618 1.550 0.423 H51C B9M 35 B9M H52C H52C H 0 0 N N N 7.672 -3.054 16.842 -3.443 0.846 -1.203 H52C B9M 36 B9M H41C H41C H 0 0 N N N 8.826 -4.127 18.671 -4.370 -1.299 -0.374 H41C B9M 37 B9M H42C H42C H 0 0 N N N 10.233 -4.499 17.553 -4.545 -0.595 1.252 H42C B9M 38 B9M H31C H31C H 0 0 N N N 10.892 -2.297 17.430 -6.079 1.127 0.341 H31C B9M 39 B9M H32C H32C H 0 0 N N N 9.250 -1.718 18.108 -5.904 0.423 -1.285 H32C B9M 40 B9M H21C H21C H 0 0 N N N 9.869 -2.117 20.289 -6.831 -1.722 -0.456 H21C B9M 41 B9M H22C H22C H 0 0 N N N 11.254 -3.188 19.810 -7.006 -1.018 1.170 H22C B9M 42 B9M H11C H11C H 0 0 N N N 12.610 -1.379 19.171 -8.540 0.703 0.259 H11C B9M 43 B9M H12C H12C H 0 0 N N N 11.120 -0.236 19.138 -8.365 -0.000 -1.367 H12C B9M 44 B9M H H H 0 1 N N N 12.106 -1.193 21.592 -10.284 -0.854 -0.229 H B9M 45 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal B9M C16 C15 SING N N 1 B9M C15 C14 SING N N 2 B9M C14 C13 SING N N 3 B9M C13 C12 TRIP N N 4 B9M C12 C11 SING N N 5 B9M C11 C10 DOUB N N 6 B9M C10 C9 SING N N 7 B9M C9 C8 SING N N 8 B9M C8 C7 SING N N 9 B9M C7 C6 SING N N 10 B9M C6 C5 SING N N 11 B9M C5 C4 SING N N 12 B9M C4 C3 SING N E 13 B9M C3 C2 SING N N 14 B9M C2 C1 SING N N 15 B9M C1 O SING N N 16 B9M C16 H161 SING N N 17 B9M C16 H162 SING N N 18 B9M C16 H163 SING N N 19 B9M C15 H151 SING N N 20 B9M C15 H152 SING N N 21 B9M C14 H141 SING N N 22 B9M C14 H142 SING N N 23 B9M C11 H11 SING N N 24 B9M C10 H10 SING N N 25 B9M C9 H91C SING N N 26 B9M C9 H92C SING N N 27 B9M C8 H81C SING N N 28 B9M C8 H82C SING N N 29 B9M C7 H71C SING N N 30 B9M C7 H72C SING N N 31 B9M C6 H61C SING N N 32 B9M C6 H62C SING N N 33 B9M C5 H51C SING N N 34 B9M C5 H52C SING N N 35 B9M C4 H41C SING N N 36 B9M C4 H42C SING N N 37 B9M C3 H31C SING N N 38 B9M C3 H32C SING N N 39 B9M C2 H21C SING N N 40 B9M C2 H22C SING N N 41 B9M C1 H11C SING N N 42 B9M C1 H12C SING N N 43 B9M O H SING N N 44 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor B9M SMILES ACDLabs 10.04 "C(#C\C=C\CCCCCCCCCO)CCC" B9M SMILES_CANONICAL CACTVS 3.352 CCCC#C\C=C\CCCCCCCCCO B9M SMILES CACTVS 3.352 CCCC#CC=CCCCCCCCCCO B9M SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CCCC#C\C=C\CCCCCCCCCO B9M SMILES "OpenEye OEToolkits" 1.6.1 CCCC#CC=CCCCCCCCCCO B9M InChI InChI 1.03 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,17H,2-3,8-16H2,1H3/b7-6+ B9M InChIKey InChI 1.03 CVGZIQCJXLSQQU-VOTSOKGWSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier B9M "SYSTEMATIC NAME" ACDLabs 10.04 "(10E)-hexadec-10-en-12-yn-1-ol" B9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(E)-hexadec-10-en-12-yn-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B9M "Create component" 2009-03-12 EBI B9M "Modify descriptor" 2011-06-04 RCSB #